2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate

C198H352N32O70 — CID 159115333

IUPAC2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)CN1CCN(CC(=O)NCCOCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC1.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(CC(=O)OC(C)(C)C)C(=O)COCCN)C(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(CC(=O)OC(C)(C)C)C(=O)COCCN=[N+]=[N-])C(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC(C)(C)C.CN1CCN(C)CCN(CC(=O)NCCOCC(=O)N(CCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC(=O)O)CCN(CC(=O)O)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[N-]=[N+]=NCCOCC(=O)O
InChIInChI=1S/C59H112N8O12.C33H60N6O9.C33H62N4O9.C31H56N8O12.C29H55N3O7.C4H7N3O3.9CO2/c1-53(2,3)42-65-33-31-63(29-30-64(39-49(71)77-57(13,14)15)32-34-66(36-35-65)43-54(4,5)6)38-46(68)60-27-37-75-41-47(69)67(40-50(72)78-58(16,17)18)28-23-22-24-45(55(7,8)9)62-52(74)61-44(51(73)79-59(19,20)21)25-26-48(70)76-56(10,11)12;1-30(2,3)24(37-29(44)36-23(28(43)48-33(10,11)12)16-17-26(41)46-31(4,5)6)15-13-14-19-39(21-27(42)47-32(7,8)9)25(40)22-45-20-18-35-38-34;1-30(2,3)24(15-13-14-19-37(25(38)22-43-20-18-34)21-27(40)45-32(7,8)9)36-29(42)35-23(28(41)46-33(10,11)12)16-17-26(39)44-31(4,5)6;1-35-11-12-36(2)14-16-38(21-28(44)45)18-17-37(15-13-35)20-25(40)32-9-19-51-23-26(41)39(22-29(46)47)10-5-3-4-8-33-31(50)34-24(30(48)49)6-7-27(42)43;1-26(2,3)21(15-13-14-18-30-19-23(34)38-28(7,8)9)32-25(36)31-20(24(35)39-29(10,11)12)16-17-22(33)37-27(4,5)6;5-7-6-1-2-10-3-4(8)9;9*2-1-3/h44-45H,22-43H2,1-21H3,(H,60,68)(H2,61,62,74);23-24H,13-22H2,1-12H3,(H2,36,37,44);23-24H,13-22,34H2,1-12H3,(H2,35,36,42);24H,3-23H2,1-2H3,(H,32,40)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H2,33,34,50);20-21,30H,13-19H2,1-12H3,(H2,31,32,36);1-3H2,(H,8,9);;;;;;;;;/t44-,45-;2*23-,24-;24-;20-,21-;;;;;;;;;;/m00000........../s1
InChIKeyKEZWPYVVWFWYDH-HTUOLQRZSA-N
MW4301.15 g/mol
LogP12.88
Rot. Bonds99

About 2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate

2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate (PubChem CID 159115333) has the molecular formula C198H352N32O70 and a molecular weight of 4301.15 g/mol. Its IUPAC name is 2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate.

Molecular Properties

Compound Name2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate
PubChem CID159115333
Molecular FormulaC198H352N32O70
Molecular Weight4301.15 g/mol
Exact Mass4298.50
IUPAC Name2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)CN1CCN(CC(=O)NCCOCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC1.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(CC(=O)OC(C)(C)C)C(=O)COCCN)C(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(CC(=O)OC(C)(C)C)C(=O)COCCN=[N+]=[N-])C(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC(C)(C)C.CN1CCN(C)CCN(CC(=O)NCCOCC(=O)N(CCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC(=O)O)CCN(CC(=O)O)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[N-]=[N+]=NCCOCC(=O)O
InChIInChI=1S/C59H112N8O12.C33H60N6O9.C33H62N4O9.C31H56N8O12.C29H55N3O7.C4H7N3O3.9CO2/c1-53(2,3)42-65-33-31-63(29-30-64(39-49(71)77-57(13,14)15)32-34-66(36-35-65)43-54(4,5)6)38-46(68)60-27-37-75-41-47(69)67(40-50(72)78-58(16,17)18)28-23-22-24-45(55(7,8)9)62-52(74)61-44(51(73)79-59(19,20)21)25-26-48(70)76-56(10,11)12;1-30(2,3)24(37-29(44)36-23(28(43)48-33(10,11)12)16-17-26(41)46-31(4,5)6)15-13-14-19-39(21-27(42)47-32(7,8)9)25(40)22-45-20-18-35-38-34;1-30(2,3)24(15-13-14-19-37(25(38)22-43-20-18-34)21-27(40)45-32(7,8)9)36-29(42)35-23(28(41)46-33(10,11)12)16-17-26(39)44-31(4,5)6;1-35-11-12-36(2)14-16-38(21-28(44)45)18-17-37(15-13-35)20-25(40)32-9-19-51-23-26(41)39(22-29(46)47)10-5-3-4-8-33-31(50)34-24(30(48)49)6-7-27(42)43;1-26(2,3)21(15-13-14-18-30-19-23(34)38-28(7,8)9)32-25(36)31-20(24(35)39-29(10,11)12)16-17-22(33)37-27(4,5)6;5-7-6-1-2-10-3-4(8)9;9*2-1-3/h44-45H,22-43H2,1-21H3,(H,60,68)(H2,61,62,74);23-24H,13-22H2,1-12H3,(H2,36,37,44);23-24H,13-22,34H2,1-12H3,(H2,35,36,42);24H,3-23H2,1-2H3,(H,32,40)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H2,33,34,50);20-21,30H,13-19H2,1-12H3,(H2,31,32,36);1-3H2,(H,8,9);;;;;;;;;/t44-,45-;2*23-,24-;24-;20-,21-;;;;;;;;;;/m00000........../s1
InChIKeyKEZWPYVVWFWYDH-HTUOLQRZSA-N
XLogP12.88
TPSA1388.39 Ų
H-Bond Donors19
H-Bond Acceptors77
Rotatable Bonds99
Heavy Atoms300
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004301.15
LogP ≤ 512.88
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1077

Analyze 2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-azidoethoxy)ethoxy]acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[5-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate
CID 157200357
ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 157200359
ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate
CID 157119983
tert-butyl (4R)-4-[[(3S)-2,2-dimethyl-7-[(4-methylphenyl)methyl-[5-[[2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]heptan-3-yl]carbamoylamino]pentanoate
CID 170413670
2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 175122943
(2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 164990926
(2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid
CID 59492064
(2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 123981693
2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170919570
3-[2-[2-[2-[bis[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171507766
3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 170919522
tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 167137154

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate?
The IUPAC name of 2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate (CID 159115333) is 2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate.
What is the SMILES notation for 2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate?
The canonical SMILES for 2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate is CC(C)(C)CN1CCN(CC(=O)NCCOCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC1.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(CC(=O)OC(C)(C)C)C(=O)COCCN)C(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(CC(=O)OC(C)(C)C)C(=O)COCCN=[N+]=[N-])C(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC(C)(C)C.CN1CCN(C)CCN(CC(=O)NCCOCC(=O)N(CCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC(=O)O)CCN(CC(=O)O)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[N-]=[N+]=NCCOCC(=O)O.
What is the InChIKey of 2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate?
The InChIKey is KEZWPYVVWFWYDH-HTUOLQRZSA-N. The full InChI is InChI=1S/C59H112N8O12.C33H60N6O9.C33H62N4O9.C31H56N8O12.C29H55N3O7.C4H7N3O3.9CO2/c1-53(2,3)42-65-33-31-63(29-30-64(39-49(71)77-57(13,14)15)32-34-66(36-35-65)43-54(4,5)6)38-46(68)60-27-37-75-41-47(69)67(40-50(72)78-58(16,17)18)28-23-22-24-45(55(7,8)9)62-52(74)61-44(51(73)79-59(19,20)21)25-26-48(70)76-56(10,11)12;1-30(2,3)24(37-29(44)36-23(28(43)48-33(10,11)12)16-17-26(41)46-31(4,5)6)15-13-14-19-39(21-27(42)47-32(7,8)9)25(40)22-45-20-18-35-38-34;1-30(2,3)24(15-13-14-19-37(25(38)22-43-20-18-34)21-27(40)45-32(7,8)9)36-29(42)35-23(28(41)46-33(10,11)12)16-17-26(39)44-31(4,5)6;1-35-11-12-36(2)14-16-38(21-28(44)45)18-17-37(15-13-35)20-25(40)32-9-19-51-23-26(41)39(22-29(46)47)10-5-3-4-8-33-31(50)34-24(30(48)49)6-7-27(42)43;1-26(2,3)21(15-13-14-18-30-19-23(34)38-28(7,8)9)32-25(36)31-20(24(35)39-29(10,11)12)16-17-22(33)37-27(4,5)6;5-7-6-1-2-10-3-4(8)9;9*2-1-3/h44-45H,22-43H2,1-21H3,(H,60,68)(H2,61,62,74);23-24H,13-22H2,1-12H3,(H2,36,37,44);23-24H,13-22,34H2,1-12H3,(H2,35,36,42);24H,3-23H2,1-2H3,(H,32,40)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H2,33,34,50);20-21,30H,13-19H2,1-12H3,(H2,31,32,36);1-3H2,(H,8,9);;;;;;;;;/t44-,45-;2*23-,24-;24-;20-,21-;;;;;;;;;;/m00000........../s1.
What are the key properties of 2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate?
2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate has a molecular weight of 4301.15 g/mol, XLogP of 12.88, 99 rotatable bonds, 19 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethoxy)acetic acid;nonakis(carbon dioxide);(2S)-2-[5-[carboxymethyl-[2-[2-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]amino]pentylcarbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-aminoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-(2-azidoethoxy)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[[2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptan-3-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 159115333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).